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MMsINC code: MMs01646391

Type: Neutral
Formula: C₁₈H₂₁Cl₂N₃+2

SMILES:

Clc1cc(Cl)c[nH+]c1N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C18H19Cl2N3/c19-16-13-17(20)18(21-14-16)23-11-9-22(10-12-23)8-4-7-15-5-2-1-3-6-15/h1-7,13-14H,8-12H2/p+2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.293 kcal/mol

Physical Properties
Molecular Weight: 350.293 g/mol	logS: -4.10566	SlogP: 2.2258	Reactive groups: 0

Topological Properties
Globularity: 0.0722662	Sterimol/B1: 2.78527	Sterimol/B2: 3.39245	Sterimol/B3: 4.82875
Sterimol/B4: 5.83099	Sterimol/L: 19.5369

Surface and Volume Properties
Accessible surface: 608.273	Positive charged surface: 377.977	Negative charged surface: 230.296	Volume: 337.25
Hydrophobic surface: 527.873	Hydrophilic surface: 80.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01646393
ENAMINE-ZINC05937395